Re: [AMBER] Extra points

From: case <>
Date: Mon, 8 Nov 2010 08:58:55 -0500

On Sun, Nov 07, 2010, Jason S Grosch wrote:
> I'm trying to add an extra point to an N2 molecule. After adding the EP
> to the prep and frcmod files I get the error
> EXTRA_PTS: frtype 2 Should not be here
> 2 1 1 0
> What does this mean? Am I going about the process of adding extra points
> entirely the wrong way?

The types of extra points amber can use are hardwired into the code, and I
don't think any of the existing choices will work for a diatomic molecule.

The only way to define your own types of extra points is to study the existing
code, then modify it to do what you want.


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Received on Mon Nov 08 2010 - 06:30:02 PST
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